Local density approximations from finite systems

Abstract

The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an alternative set of LDAs constructed from slablike systems of one, two and three electrons that resemble the HEG within a finite region, and illustrate the concept in one dimension. Comparing with the exact densities and Kohn-Sham potentials for various test systems, we find that the LDAs give a good account of the self-interaction correction, but are less reliable when correlation is stronger or currents flow.

12 pages, 11 figures and 1 supplemental material file

References in corpus (5)

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• Density functional calculations of nanoscale conductance
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• Approximating quantum thermodynamic properties using DFT
• Flat-plane based double-counting free and parameter free many-body DFT+U
• Strong interaction induced dimensional crossover in 1D quantum gas
• Predicting fermionic densities using a Projected Quantum Kernel method